Comprehensive comparison of twenty structural characterization scales applied as QSAM of antimicrobial dodecapeptides derived from Bac2A against P. aeruginosa

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• 作者：Yu Qian¹ ; Ya&rsquo ; nan Liang¹ ; Wanqian Liu ; Guizhao Liang ; ^{gzliang@cqu.edu.cn}
• 关键词：QSAM ; Quantitative sequence-activity modeling ; QSAR ; Quantitative structure-activity relationship ; AMPs ; Antimicrobial peptides ; GA ; Genetic algorithm ; PLS ; Partial least squares ; PCA ; Principal component analysis ; FASGAI ; Factor analysis scale of generalized amino acid information ; ISA ; Isotropic surface area ; ECI ; Electronic charge index ; WHIM ; Weighted holistic invariant molecular ; SZOTT ; Scores of 0D ; 1D ; 2D and 3D ; ST-scales ; Structural topology scales ; T-scales ; Topological scales of amino
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：71
• 期：Complete
• 页码：88-95
• 全文大小：2869 K
• 卷排序：71

文摘

We compare twenty structural characterization scales applied as QSAM of AMPs. Six methods have good characterization capabilities on the explored AMPs. Hydrophobic, electrostatic and bulky properties are vital for activities of AMPs. The FASGAI model exhibits a more robust predictive ability than other models. The FASGAI model reasonably reveals the structure-activity relationship of AMPs.